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K8HAu5

Alexandria ALEX

Alex-ID: agm006558458 · Space group: I-4 (#82)

Basic Information

Formula
K8HAu5
Alex-ID
agm006558458
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
487.87
ų
Cell a
8.5914
Å
Cell b
8.5914
Å
Cell c
8.5914
Å
α angle
110.28
°
β angle
110.28
°
γ angle
107.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K8HAu5
K
8.00 · 57.1%
H
1.00 · 7.1%
Au
5.00 · 35.7%

Energy & Stability

Energy above hull
0.0631
eV/atom
Formation energy
-0.2225
eV/atom
Corrected total energy
-31.5596
eV
Raw total energy
-31.5596
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9215
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_5_spg82

Decomposition

KH K5Au3 KAu

Computed at

2024-03-01 16:40:31.869728

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006558458).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006558458
data_agm006558458
_cell_length_a     8.59135
_cell_length_b     8.59135
_cell_length_c     8.59135
_cell_angle_alpha  110.28365
_cell_angle_beta   110.28365
_cell_angle_gamma  107.85830
_cell_volume       487.87105
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  K1 K 0.47557 0.84511 0.23684 1.00000
  K2 K 0.15489 0.39173 0.63046 1.00000
  K3 K 0.63387 0.73278 0.74700 1.00000
  K4 K 0.26722 0.01422 0.90108 1.00000
  K5 K 0.11314 0.36613 0.09892 1.00000
  K6 K 0.76127 0.52443 0.36954 1.00000
  K7 K 0.60827 0.23873 0.76316 1.00000
  K8 K 0.98578 0.88686 0.25300 1.00000
  H1 H 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.99129 0.61469 0.87302 1.00000
  Au2 Au 0.38531 0.25833 0.37660 1.00000
  Au3 Au 0.74167 0.11827 0.12698 1.00000
  Au4 Au 0.25000 0.75000 0.50000 1.00000
  Au5 Au 0.88173 0.00871 0.62340 1.00000
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